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Showing NP-Card for Auxin b (NP0335814)

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Record Information
Version2.0
Created at2024-09-11 03:21:52 UTC
Updated at2024-09-11 03:21:53 UTC
NP-MRD IDNP0335814
Secondary Accession NumbersNone
Natural Product Identification
Common NameAuxin b
DescriptionAuxin b belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Auxin b was first documented in 2023 (PMID: 36775008). Based on a literature review very few articles have been published on Auxin b.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335814 (Auxin b)


  Mrv2104 05262305542D          

 22 22  0  0  0  0            999 V2000
    7.4493    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    3.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
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3D MOL for NP0335814 (Auxin b)

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3D SDF for NP0335814 (Auxin b)

  Mrv2104 05262305542D          

 22 22  0  0  0  0            999 V2000
    7.4493    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    3.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)

> <INCHI_KEY>
MQETZQLZTJUQHR-UHFFFAOYNA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.434

> <EXACT_MASS>
310.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03135253811382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid

> <JCHEM_LOGP>
3.746479912

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.374363816972823

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.182430879675519

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0485044478718173

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
87.12609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335814 (Auxin b)
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PDB for NP0335814 (Auxin b)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      13.905   6.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.692   2.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.095   8.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.052   5.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.374   6.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.836   3.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.907   8.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.516   5.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.661   6.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.499  10.239   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.166  10.239   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.502   7.929   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.831  10.239   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7   13   15                                                       
CONECT    8   13   16                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11    3    5   13                                                  
CONECT   12    4    6   15                                                  
CONECT   13    7    8   11                                                  
CONECT   14    9   10   19                                                  
CONECT   15    7   12   16                                                  
CONECT   16    8   15   17                                                  
CONECT   17    9   16   20                                                  
CONECT   18   10   21   22                                                  
CONECT   19   14                                                            
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0335814 (Auxin b)
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SMILES for NP0335814 (Auxin b)
CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O
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INCHI for NP0335814 (Auxin b)
InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H30O4
Average Mass310.4340 Da
Monoisotopic Mass310.21441 Da
IUPAC Name5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid
Traditional Name5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O
InChI Identifier
InChI=1/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)
InChI KeyMQETZQLZTJUQHR-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonocyclic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Medium-chain keto acid
    • 

  • Beta-keto acid
    • 

  • Beta-hydroxy ketone
    • 

  • Keto acid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.75ChemAxon
pKa (Strongest Acidic)4.18ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity87.13 m³·mol⁻¹ChemAxon
Polarizability35.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wu L, Huang X, Ouyang Q, Liu W, Liu S, Huang Y, Peng Y, Ning D, Tan C: Serum metabolomics study for acute attack of chronic pancreatitis. Clin Chim Acta. 2023 Feb 15;541:117251. doi: 10.1016/j.cca.2023.117251. Epub 2023  Feb 10. [PubMed:36775008  ]